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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-229.604756
Energy at 298.15K 
HF Energy-228.725688
Nuclear repulsion energy65.628445
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)=FULL/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1875 1875        
2 A' 779 779        
3 A' 527 527        

Unscaled Zero Point Vibrational Energy (zpe) 1590.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1590.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/aug-cc-pVQZ
ABC
3.17015 0.39670 0.35258

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.953 -0.613 0.000
N2 0.000 0.564 0.000
O3 1.072 0.196 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.51462.1803
N21.51461.1335
O32.18031.1335

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability